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Scaling with SCALA (or better: aimless): Difference between revisions
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Scaling with SCALA (or better: aimless) (view source)
Revision as of 14:32, 6 December 2007
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In this way one gets the well-known outputs of [http://www.ccp4.ac.uk/html/scala.html SCALA] and [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE]. | In this way one gets the well-known outputs of [http://www.ccp4.ac.uk/html/scala.html SCALA] and [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE], and the MTZ file junk_truncated.mtz . | ||
---- | ---- | ||
The equivalent XDSCONV | The equivalent XDSCONV way of obtaining a MTZ file would be just: | ||
INPUT_FILE=XDS_ASCII.HKL | INPUT_FILE=XDS_ASCII.HKL | ||
INCLUDE_RESOLUTION_RANGE=50 1 ! optional | INCLUDE_RESOLUTION_RANGE=50 1 ! optional | ||
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(XDSCONV picks up space group and cell parameters from XDS_ASCII.HKL.) After running [[XDSCONV]] one would then run | (XDSCONV picks up space group and cell parameters from XDS_ASCII.HKL.) After running [[XDSCONV]] one would then run | ||
f2mtz HKLOUT temp.mtz<F2MTZ.INP | f2mtz HKLOUT temp.mtz<F2MTZ.INP | ||
cad HKLIN1 temp.mtz HKLOUT | cad HKLIN1 temp.mtz HKLOUT junk_xdsconv.mtz<<EOF | ||
LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO | LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO | ||
LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO_sulf E4=SIGDANO_sulf | LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO_sulf E4=SIGDANO_sulf | ||
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Another way of going from a XDS formatted reflection file to a MTZ file is via the [http://www.ccp4.ac.uk/prerelease_page.php#pointless pointless] program by [ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ Phil Evans]: | Another way of going from a XDS formatted reflection file to a multi-record MTZ file (suitable for SCALA and TRUNCATE, but not directly for structure solution) is via the [http://www.ccp4.ac.uk/prerelease_page.php#pointless pointless] program by [ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ Phil Evans]: | ||
Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82. | Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82. | ||